理论研究氧原子与富勒烯C60(Ih)的相互作用

运用密度泛函理论(DFT)方法，研究了异构体C60O6,6]与C60O5,6]之间的重排反应机理。结果显示: 它们之间的反应路径是经过一个过渡态没有中间体的一步反应。C60O6,6] 转化成C60O5,6]的反应能垒是42.7 kcal*mol-1，在反方向，C60O5,6]转化成C60O6,6]的反应能垒是47.3 kcal*mol-1，同时，扫描出氧原子在富勒烯C60(Ih)表面的势能面（PEC），以详细显示异构体C60O6,6]与C60O5,6]之间的重排反应机理。

Theoretical study on the interaction between an oxygen atom and C60-Ih Cage

The rearrangement between the closed 6,6] and open 5,6] isomers of C60O has been studied using density functional theories (DFT) method. The results show that the interconversion of the two isomers of C60O follows a one-step pathway involving a transition state. The calculated activation barrier for the migration of oxygen from 6,6]-bond to 5,6]-bond through the transition state is 42.7 kcal*mol-1. In the opposite way, the calculated activation barrier for the migration of oxygen from 5,6]-bond to 6,6]-bond through the transition state is 47.3 kcal*mol-1. In addition, the potential energy surface (PES) of oxygen atom being on the surface of C60-Ih has been studied, and the potential energy surface displays the detailed mechanism of the rearrangement between isomers of C60O visually.